[1] WU X K, JIANG S W. Research progress on two-dimensional magnetic materials and their heterostructures. China Basic Science, 26, 44-50+62(2024).

[2] MO Q Y, OU M L, ZHANG S et al. First-principles study on the effect of VI group elements modification on the electronic properties of two-dimensional AlN. Journal of Synthetic Crystals, 53, 1620-1628(2024).

[3] LUO X Y, YANG J H, LIU H Y et al. Predicting two-dimensional boron-carbon compounds by the global optimization method. Journal of the American Chemical Society, 133, 16285-16290(2011).

[4] LU N, ZHUO Z W, GUO H Y et al. CaP3： a new two-dimensional functional material with desirable band gap and ultrahigh carrier mobility. The Journal of Physical Chemistry Letters, 9, 1728-1733(2018).

[5] YUAN S J, ZHOU Q H, WU Q S et al. Prediction of a room-temperature eight-coordinate two-dimensional topological insulator： penta-RuS4 monolayer. NPJ 2D Materials and Applications, 1, 29(2017).

[6] YANG X. Nitrogen doping modification and photocatalytic properties of two-dimensional germanium triphosphide and thallium diplatinum trisulfide(2022).

[7] JIN H, WANG T, GONG Z R et al. Prediction of an extremely long exciton lifetime in a Janus-MoSTe monolayer. Nanoscale, 10, 19310-19315(2018).

[8] NIU X H, LI Y H, ZHOU Q H et al. Arsenene-based heterostructures： highly efficient bifunctional materials for photovoltaics and photocatalytics. ACS Applied Materials & Interfaces, 9, 42856-42861(2017).

[9] TANG W C, REN K, ZHANG C et al. Recent study of photocatalytic water splitting for hydrogen generation based on two-dimensional semiconductor heterostructure. Machine Building & Automation, 49, 1-11(2020).

[10] WANG J Y, CHE C X, ZHU J Q et al. Research progress on the theoretical design of catalysts based on structure descriptors. Scientia Sinica （Chimica）, 54, 2071-2082(2024).

[11] MA Z R, WANG H Y, ZHAO C L et al. Mechanistic study on mercury adsorption by CuCl2-modified biomass char based on density functional theory. Journal of Chinese Society of Power Engineering, 44, 1640-1646(2024).

[12] LU D H, PENG H Y, YU L et al. Theoretical calculations of lead-free metal halide double perovskite solar cells performance. Journal of Shaanxi Normal University （Natural Science Edition）(1). http：//kns.cnki.net/kcms/detail/61.1071.N.20241014.1444.002.html

[13] CAO R, CHEN J Z. First principles calculation of photoelectric response in GaAs nanojunctions. Journal of Shanghai University （Natural Science Edition）, 30, 751-757(2024).

[14] SUN M L, SCHWINGENSCHLÖGL U. δ-CS： a direct-band-gap semiconductor combining auxeticity， ferroelasticity， and potential for high-efficiency solar cells. Physical Review Applied, 14(2020).

[15] ZHANG X W. Application of group II-VI semiconductor nanomaterials and their p-n junctions in optoelectronic devices(2016).

[16] ZHANG H, SHI Y L, LIU L et al. Adsorption mechanism of As2O3 and Cu-ZSM-5 catalysts. China Environmental Science, 44, 2003-2010(2024).